Information card for entry 2014931

Structure parameters

• Chemical name: acetato(3,5-diphenylpyrazole)[tris(3,5-diphenylpyrazolyl)borato]cobalt(II)
• Formula: C62 H49 B Co N8 O2
• Calculated formula: C62 H49 B Co N8 O2
• SMILES: [Co]1(n2[n](B[n]3n1c(cc3c1ccccc1)c1ccccc1)c(cc2c1ccccc1)c1ccccc1)(n1nc(cc1c1ccccc1)c1ccccc1)(n1[nH]c(cc1c1ccccc1)c1ccccc1)OC(=O)C
• Title of publication: B—N bond cleavage by cobalt(II) in acetato(3,5-diphenylpyrazole)[tris(3,5-diphenylpyrazolyl)borato]cobalt(II)
• Authors of publication: Harding, David J.; Adams, Harry; Tuntulani, Thawatchai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: m301 - m303
• a: 13.5669 ± 0.0012 Å
• b: 14.0474 ± 0.0012 Å
• c: 15.4195 ± 0.0014 Å
• α: 84.568 ± 0.002°
• β: 66.5 ± 0.001°
• γ: 67.199 ± 0.001°
• Cell volume: 2478.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes